Sinuladiterpene I

ID: ALA4518517

Chembl Id: CHEMBL4518517

PubChem CID: 155541427

Max Phase: Preclinical

Molecular Formula: C21H32O5

Molecular Weight: 364.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C(=O)OC)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1

Standard InChI:  InChI=1S/C21H32O5/c1-14-7-6-11-21(4)18(26-21)13-16(15(2)19(23)25-5)10-12-20(3,24)17(22)9-8-14/h7,16,18,24H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,18+,20-,21-/m0/s1

Standard InChI Key:  ODXYURWJQNZDAO-QSQZHANQSA-N

Alternative Forms

1. Parent:

   

   ALA4518517

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.48

Molecular Weight (Monoisotopic): 364.2250

AlogP: 3.50

#Rotatable Bonds: 2

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.27

CX Basic pKa: ┄

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: 2.87

References

1. Wu Q, Li XW, Li H, Yao LG, Tang W, Miao ZH, Wang H, Guo YW..  (2019)  Bioactive polyoxygenated cembranoids from a novel Hainan chemotype of the soft coral Sinularia flexibilis.,  29  (2): [PMID:30528697] [10.1016/j.bmcl.2018.12.004]

Source

Source(1):

• Scientific Literature